1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid

C11H16O4 — CID 70630679

IUPAC1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1=CCC(OCC)(C(=O)O)C=C1
InChIInChI=1S/C11H16O4/c1-3-14-9-5-7-11(8-6-9,10(12)13)15-4-2/h5-7H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyBVKGPLPGQCBOBX-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.73
Rot. Bonds5

About 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid

1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70630679) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70630679
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1=CCC(OCC)(C(=O)O)C=C1
InChIInChI=1S/C11H16O4/c1-3-14-9-5-7-11(8-6-9,10(12)13)15-4-2/h5-7H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyBVKGPLPGQCBOBX-UHFFFAOYSA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 70630679) is 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid is CCOC1=CCC(OCC)(C(=O)O)C=C1.
What is the InChIKey of 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BVKGPLPGQCBOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-14-9-5-7-11(8-6-9,10(12)13)15-4-2/h5-7H,3-4,8H2,1-2H3,(H,12,13).
What are the key properties of 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70630679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).